[2,6-diamino-4-(oct-2-enylamino)-1,3,5-triazin-1-ium-1-yl] hydrogen sulfate

C11H21N6O4S+ — CID 54122284

IUPAC[2,6-diamino-4-(oct-2-enylamino)-1,3,5-triazin-1-ium-1-yl] hydrogen sulfate
SMILESCCCCCC=CCNc1nc(N)[n+](OS(=O)(=O)O)c(N)n1
InChIInChI=1S/C11H20N6O4S/c1-2-3-4-5-6-7-8-14-11-15-9(12)17(10(13)16-11)21-22(18,19)20/h6-7H,2-5,8H2,1H3,(H5,12,13,14,15,16,18,19,20)/p+1
InChIKeyNONZDYBLSYDMBH-UHFFFAOYSA-O
MW333.39 g/mol
LogP-0.29
Rot. Bonds9

About [2,6-diamino-4-(oct-2-enylamino)-1,3,5-triazin-1-ium-1-yl] hydrogen sulfate

[2,6-diamino-4-(oct-2-enylamino)-1,3,5-triazin-1-ium-1-yl] hydrogen sulfate (PubChem CID 54122284) has the molecular formula C11H21N6O4S+ and a molecular weight of 333.39 g/mol. Its IUPAC name is [2,6-diamino-4-(oct-2-enylamino)-1,3,5-triazin-1-ium-1-yl] hydrogen sulfate.

Molecular Properties

Compound Name[2,6-diamino-4-(oct-2-enylamino)-1,3,5-triazin-1-ium-1-yl] hydrogen sulfate
PubChem CID54122284
Molecular FormulaC11H21N6O4S+
Molecular Weight333.39 g/mol
Exact Mass333.13
IUPAC Name[2,6-diamino-4-(oct-2-enylamino)-1,3,5-triazin-1-ium-1-yl] hydrogen sulfate
SMILESCCCCCC=CCNc1nc(N)[n+](OS(=O)(=O)O)c(N)n1
InChIInChI=1S/C11H20N6O4S/c1-2-3-4-5-6-7-8-14-11-15-9(12)17(10(13)16-11)21-22(18,19)20/h6-7H,2-5,8H2,1H3,(H5,12,13,14,15,16,18,19,20)/p+1
InChIKeyNONZDYBLSYDMBH-UHFFFAOYSA-O
XLogP-0.29
TPSA157.33 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500333.39
LogP ≤ 5-0.29
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [2,6-diamino-4-(oct-2-enylamino)-1,3,5-triazin-1-ium-1-yl] hydrogen sulfate?
The IUPAC name of [2,6-diamino-4-(oct-2-enylamino)-1,3,5-triazin-1-ium-1-yl] hydrogen sulfate (CID 54122284) is [2,6-diamino-4-(oct-2-enylamino)-1,3,5-triazin-1-ium-1-yl] hydrogen sulfate.
What is the SMILES notation for [2,6-diamino-4-(oct-2-enylamino)-1,3,5-triazin-1-ium-1-yl] hydrogen sulfate?
The canonical SMILES for [2,6-diamino-4-(oct-2-enylamino)-1,3,5-triazin-1-ium-1-yl] hydrogen sulfate is CCCCCC=CCNc1nc(N)[n+](OS(=O)(=O)O)c(N)n1.
What is the InChIKey of [2,6-diamino-4-(oct-2-enylamino)-1,3,5-triazin-1-ium-1-yl] hydrogen sulfate?
The InChIKey is NONZDYBLSYDMBH-UHFFFAOYSA-O. The full InChI is InChI=1S/C11H20N6O4S/c1-2-3-4-5-6-7-8-14-11-15-9(12)17(10(13)16-11)21-22(18,19)20/h6-7H,2-5,8H2,1H3,(H5,12,13,14,15,16,18,19,20)/p+1.
What are the key properties of [2,6-diamino-4-(oct-2-enylamino)-1,3,5-triazin-1-ium-1-yl] hydrogen sulfate?
[2,6-diamino-4-(oct-2-enylamino)-1,3,5-triazin-1-ium-1-yl] hydrogen sulfate has a molecular weight of 333.39 g/mol, XLogP of -0.29, 9 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [2,6-diamino-4-(oct-2-enylamino)-1,3,5-triazin-1-ium-1-yl] hydrogen sulfate is sourced from PubChem (CID 54122284), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).